4-[(3,5-dimethoxyphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(3,5-dimethoxybenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C22H24NO4S+ MolecularWeight: 398.49526

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4)OC

InChI

InChI=1S/C22H23NO4S/c1-25-18-8-15(9-19(12-18)26-2)13-23-5-6-27-22-17(14-23)10-16(11-20(22)24)21-4-3-7-28-21/h3-4,7-12,24H,5-6,13-14H2,1-2H3/p+1